4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C32H41N7O — CID 155531701

IUPAC4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C32H41N7O/c1-2-39-31-25(21-36-39)30(37-22-12-4-3-5-13-22)26(20-35-31)32(40)34-19-11-10-18-33-29-23-14-6-8-16-27(23)38-28-17-9-7-15-24(28)29/h6,8,14,16,20-22H,2-5,7,9-13,15,17-19H2,1H3,(H,33,38)(H,34,40)(H,35,37)
InChIKeyULESJOXPFUVABR-UHFFFAOYSA-N
MW539.73 g/mol
LogP6.24
Rot. Bonds10

About 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155531701) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID155531701
Molecular FormulaC32H41N7O
Molecular Weight539.73 g/mol
Exact Mass539.34
IUPAC Name4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C32H41N7O/c1-2-39-31-25(21-36-39)30(37-22-12-4-3-5-13-22)26(20-35-31)32(40)34-19-11-10-18-33-29-23-14-6-8-16-27(23)38-28-17-9-7-15-24(28)29/h6,8,14,16,20-22H,2-5,7,9-13,15,17-19H2,1H3,(H,33,38)(H,34,40)(H,35,37)
InChIKeyULESJOXPFUVABR-UHFFFAOYSA-N
XLogP6.24
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 155531701) is 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ULESJOXPFUVABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O/c1-2-39-31-25(21-36-39)30(37-22-12-4-3-5-13-22)26(20-35-31)32(40)34-19-11-10-18-33-29-23-14-6-8-16-27(23)38-28-17-9-7-15-24(28)29/h6,8,14,16,20-22H,2-5,7,9-13,15,17-19H2,1H3,(H,33,38)(H,34,40)(H,35,37).
What are the key properties of 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 539.73 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-ethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155531701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).